3-[3-bromo-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]propanoic acid

C11H8BrF3N3O2S+ — CID 154673753

IUPAC3-[3-bromo-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]propanoic acid
SMILESO=C(O)CC[n+]1ccc(-c2nc(C(F)(F)F)ns2)c(Br)c1
InChIInChI=1S/C11H7BrF3N3O2S/c12-7-5-18(4-2-8(19)20)3-1-6(7)9-16-10(17-21-9)11(13,14)15/h1,3,5H,2,4H2/p+1
InChIKeyPWPWDYBAMRPJIN-UHFFFAOYSA-O
MW383.17 g/mol
LogP2.75
Rot. Bonds4

About 3-[3-bromo-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]propanoic acid

3-[3-bromo-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]propanoic acid (PubChem CID 154673753) has the molecular formula C11H8BrF3N3O2S+ and a molecular weight of 383.17 g/mol. Its IUPAC name is 3-[3-bromo-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-bromo-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]propanoic acid
PubChem CID154673753
Molecular FormulaC11H8BrF3N3O2S+
Molecular Weight383.17 g/mol
Exact Mass381.95
IUPAC Name3-[3-bromo-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]propanoic acid
SMILESO=C(O)CC[n+]1ccc(-c2nc(C(F)(F)F)ns2)c(Br)c1
InChIInChI=1S/C11H7BrF3N3O2S/c12-7-5-18(4-2-8(19)20)3-1-6(7)9-16-10(17-21-9)11(13,14)15/h1,3,5H,2,4H2/p+1
InChIKeyPWPWDYBAMRPJIN-UHFFFAOYSA-O
XLogP2.75
TPSA66.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.17
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]propanoic acid?
The IUPAC name of 3-[3-bromo-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]propanoic acid (CID 154673753) is 3-[3-bromo-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-bromo-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]propanoic acid?
The canonical SMILES for 3-[3-bromo-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]propanoic acid is O=C(O)CC[n+]1ccc(-c2nc(C(F)(F)F)ns2)c(Br)c1.
What is the InChIKey of 3-[3-bromo-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]propanoic acid?
The InChIKey is PWPWDYBAMRPJIN-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H7BrF3N3O2S/c12-7-5-18(4-2-8(19)20)3-1-6(7)9-16-10(17-21-9)11(13,14)15/h1,3,5H,2,4H2/p+1.
What are the key properties of 3-[3-bromo-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]propanoic acid?
3-[3-bromo-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]propanoic acid has a molecular weight of 383.17 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]propanoic acid is sourced from PubChem (CID 154673753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).